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Prediction of Biodegradation Rate Constants of Hydroxylated Polychlorinated Biphenyls by Fungal Laccases from Trametes versicolor and Pleurotus ostreatus

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Abstract

Quantitative structure-activity relationship (QSAR) models for fungal laccase-catalyzed degradation of different hydroxylated polychlorinated biphenyls (OH-PCBs) were developed using some fundamental quantum chemical descriptors. The cross-validated Q 2 cum values for the two optimal QSAR models are as high as 0.958 and 0.961 for laccases from Trametes versicolor and Pleurotus ostreatus, respectively, indicating good predictive abilities for laccase-catalyzed degradation of OH-PCBs. Results from this study show that increasing heat of formation (ΔH f) and frontier molecular orbital energy (i.e. E LUMO + E HOMO) values or decreasing frontier molecular orbital energy (i.e. E HOMO−1) and core-core repulsion energy (CCR) values leads to the increase of OH-PCB degradation rates by laccases.

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Acknowledgment

The research was supported by the National High Technology Research and Development Program of China (863 Project, 2006AA06Z323).

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Authors and Affiliations

  1. State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, Beijing, 100875, People’s Republic of China

    G. X. Jiang, J. F. Niu & Z. Y. Zhang

  2. National Key Laboratory of Biochemical Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100080, People’s Republic of China

    S. P. Zhang

  3. Pure and Applied Biochemistry, Chemical Center, University of Lund, Box 124, 22100, Lund, Sweden

    B. Xie

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  1. G. X. Jiang
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  2. J. F. Niu
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  3. S. P. Zhang
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  4. Z. Y. Zhang
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Correspondence to J. F. Niu.

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Jiang, G.X., Niu, J.F., Zhang, S.P. et al. Prediction of Biodegradation Rate Constants of Hydroxylated Polychlorinated Biphenyls by Fungal Laccases from Trametes versicolor and Pleurotus ostreatus . Bull Environ Contam Toxicol 81, 1–6 (2008). https://doi.org/10.1007/s00128-008-9433-6

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  • DOI: https://doi.org/10.1007/s00128-008-9433-6

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